3AMB
Protein kinase A sixfold mutant model of Aurora B with inhibitor VX-680
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.750, 75.240, 80.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.380 - 2.250 |
| R-factor | 0.21424 |
| Rwork | 0.212 |
| R-free | 0.25622 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cdk |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.306 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.620 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.117 | 0.465 |
| Number of reflections | 21589 | |
| <I/σ(I)> | 5.9 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 25mM Tris-HCl, 25mM NaCl, 1.5mM octanoyl-N-methylglucamide, 1mM (5-24)-PKI, 12-20% (v/v) methanol, 2-methyl-2,4-pentanediol 30%, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
